MMsINC Database Search


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MMsINC code: MMs00260673

Type: Ionized
Formula: C₁₅H₂₆N₃O₂+

SMILES:

O(CC(=O)NCCC[NH+](C)C)c1ccc(nc1CC)C

InChI:

InChI=1/C15H25N3O2/c1-5-13-14(8-7-12(2)17-13)20-11-15(19)16-9-6-10-18(3)4/h7-8H,5-6,9-11H2,1-4H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7661 kcal/mol

Physical Properties
Molecular Weight: 280.392 g/mol	logS: -1.25351	SlogP: -0.01801	Reactive groups: 0

Topological Properties
Globularity: 0.0363275	Sterimol/B1: 2.44221	Sterimol/B2: 3.20539	Sterimol/B3: 3.50803
Sterimol/B4: 7.00843	Sterimol/L: 18.6708

Surface and Volume Properties
Accessible surface: 605.409	Positive charged surface: 492.385	Negative charged surface: 113.024	Volume: 303.25
Hydrophobic surface: 466.716	Hydrophilic surface: 138.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00260672
ASINEX-ZINC02024793